2 papers
physics.chem-ph2026
Predicting the hydrogen bond strength from water reorientation dynamics at short timescales
Frederik Zysk, Ana Vila Verde, Naveen K. Kaliannan +2
Path-integral molecular dynamics simulations and electronic structure-based energy decomposition analysis (EDA) are employed to connect hydrogen bond (H-bond) strength, its asymmet…
physics.comp-ph2025
Benchmarking semi-empirical quantum chemical methods on liquid water
Xin Wu, Hossam Elgabarty, Vahideh Alizadeh +6
Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water…